5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide

C18H13ClF4N4O3S2 — CID 145181772

About 5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide

5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide (PubChem CID 145181772) has the molecular formula C18H13ClF4N4O3S2 and a molecular weight of 508.91 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide
• PubChem CID: 145181772
• Molecular Formula: C18H13ClF4N4O3S2
• Molecular Weight: 508.91 g/mol
• Exact Mass: 508.01
• IUPAC Name: 5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ncns1)c1cc(Cl)c(CN2CCc3cc(OC(F)(F)F)ccc32)cc1F
• InChI: InChI=1S/C18H13ClF4N4O3S2/c19-13-7-16(32(28,29)26-17-24-9-25-31-17)14(20)6-11(13)8-27-4-3-10-5-12(1-2-15(10)27)30-18(21,22)23/h1-2,5-7,9H,3-4,8H2,(H,24,25,26)
• InChIKey: HKVOSOYYOJHTIT-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.91
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide (CID 145181772) is 5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide?

The canonical SMILES for 5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(Cl)c(CN2CCc3cc(OC(F)(F)F)ccc32)cc1F.

What is the InChIKey of 5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide?

The InChIKey is HKVOSOYYOJHTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N4O3S2/c19-13-7-16(32(28,29)26-17-24-9-25-31-17)14(20)6-11(13)8-27-4-3-10-5-12(1-2-15(10)27)30-18(21,22)23/h1-2,5-7,9H,3-4,8H2,(H,24,25,26).

What are the key properties of 5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide?

5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide has a molecular weight of 508.91 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)-4-[[5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 145181772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).